(1-amino-1-carboxybut-3-enyl)-trimethylazanium

C8H17N2O2+ — CID 87196062

IUPAC(1-amino-1-carboxybut-3-enyl)-trimethylazanium
SMILESC=CCC(N)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H16N2O2/c1-5-6-8(9,7(11)12)10(2,3)4/h5H,1,6,9H2,2-4H3/p+1
InChIKeyNPBFOGQJWINMPM-UHFFFAOYSA-O
MW173.24 g/mol
LogP0.01
Rot. Bonds4

About (1-amino-1-carboxybut-3-enyl)-trimethylazanium

(1-amino-1-carboxybut-3-enyl)-trimethylazanium (PubChem CID 87196062) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is (1-amino-1-carboxybut-3-enyl)-trimethylazanium.

Molecular Properties

Compound Name(1-amino-1-carboxybut-3-enyl)-trimethylazanium
PubChem CID87196062
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name(1-amino-1-carboxybut-3-enyl)-trimethylazanium
SMILESC=CCC(N)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H16N2O2/c1-5-6-8(9,7(11)12)10(2,3)4/h5H,1,6,9H2,2-4H3/p+1
InChIKeyNPBFOGQJWINMPM-UHFFFAOYSA-O
XLogP0.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(7-amino-4-carboxyhept-1-en-4-yl)-trimethylazanium
CID 87126494
(2R)-2-amino-2-propylpent-4-enoic acid
CID 102284688
2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
CID 87400089
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
4-carboxynon-1-en-4-yl(trimethyl)azanium
CID 87843000
(5R)-7-methyloct-1-ene-3,3,4-tricarboxylic acid
CID 54458829
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
2-amino-2-[2-[hydroxy(methyl)phosphoryl]ethyl]pent-4-enoic acid
CID 88769968
7-methyloct-1-ene-3,3,4-tricarboxylic acid
CID 57248736
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
CID 87375261

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-carboxybut-3-enyl)-trimethylazanium?
The IUPAC name of (1-amino-1-carboxybut-3-enyl)-trimethylazanium (CID 87196062) is (1-amino-1-carboxybut-3-enyl)-trimethylazanium.
What is the SMILES notation for (1-amino-1-carboxybut-3-enyl)-trimethylazanium?
The canonical SMILES for (1-amino-1-carboxybut-3-enyl)-trimethylazanium is C=CCC(N)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (1-amino-1-carboxybut-3-enyl)-trimethylazanium?
The InChIKey is NPBFOGQJWINMPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O2/c1-5-6-8(9,7(11)12)10(2,3)4/h5H,1,6,9H2,2-4H3/p+1.
What are the key properties of (1-amino-1-carboxybut-3-enyl)-trimethylazanium?
(1-amino-1-carboxybut-3-enyl)-trimethylazanium has a molecular weight of 173.24 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-carboxybut-3-enyl)-trimethylazanium is sourced from PubChem (CID 87196062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).